2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3,5,5-trimethylhexanal

C15H24N2O3S — CID 18966214

IUPAC2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3,5,5-trimethylhexanal
SMILESCOc1cc(OC)nc(SC(C=O)C(C)CC(C)(C)C)n1
InChIInChI=1S/C15H24N2O3S/c1-10(8-15(2,3)4)11(9-18)21-14-16-12(19-5)7-13(17-14)20-6/h7,9-11H,8H2,1-6H3
InChIKeyVXVPADPHCCQMET-UHFFFAOYSA-N
MW312.44 g/mol
LogP3.23
Rot. Bonds7

About 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3,5,5-trimethylhexanal

2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3,5,5-trimethylhexanal (PubChem CID 18966214) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3,5,5-trimethylhexanal.

Molecular Properties

Compound Name2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3,5,5-trimethylhexanal
PubChem CID18966214
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC Name2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3,5,5-trimethylhexanal
SMILESCOc1cc(OC)nc(SC(C=O)C(C)CC(C)(C)C)n1
InChIInChI=1S/C15H24N2O3S/c1-10(8-15(2,3)4)11(9-18)21-14-16-12(19-5)7-13(17-14)20-6/h7,9-11H,8H2,1-6H3
InChIKeyVXVPADPHCCQMET-UHFFFAOYSA-N
XLogP3.23
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3,5,5-trimethylhexanal?
The IUPAC name of 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3,5,5-trimethylhexanal (CID 18966214) is 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3,5,5-trimethylhexanal.
What is the SMILES notation for 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3,5,5-trimethylhexanal?
The canonical SMILES for 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3,5,5-trimethylhexanal is COc1cc(OC)nc(SC(C=O)C(C)CC(C)(C)C)n1.
What is the InChIKey of 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3,5,5-trimethylhexanal?
The InChIKey is VXVPADPHCCQMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-10(8-15(2,3)4)11(9-18)21-14-16-12(19-5)7-13(17-14)20-6/h7,9-11H,8H2,1-6H3.
What are the key properties of 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3,5,5-trimethylhexanal?
2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3,5,5-trimethylhexanal has a molecular weight of 312.44 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3,5,5-trimethylhexanal is sourced from PubChem (CID 18966214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).